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ID: ALA2144215
Max Phase: Preclinical
Molecular Formula: C17H14N2O3S
Molecular Weight: 326.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)(c1cccnc1)c1nc(-c2ccc3c(c2)OCO3)cs1
Standard InChI: InChI=1S/C17H14N2O3S/c1-17(20,12-3-2-6-18-8-12)16-19-13(9-23-16)11-4-5-14-15(7-11)22-10-21-14/h2-9,20H,10H2,1H3
Standard InChI Key: MYLOZUYXKVGYPY-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Aberrant vpr protein 14595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 326.38 | Molecular Weight (Monoisotopic): 326.0725 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 4.63 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):